Introduction
Zeolites and metal-organic frameworks (MOFs) are crystalline porous materials that can trap liquid or gas molecules. After intensive research in porous materials, rational design has been achieved and to a broader extent, it is possible to specify the size, shape, and uniformity of the pores in both zeolites and MOFs. Since 2017 there is a new family of all-inorganic porous materials, named ‘POMzites’, composed of ring-shaped tungsten oxide (P8W48O184) building blocks connected with transition metal linkers forming zero to three dimensional frameworks, see Figure 1.[1] The coined term ‘POMzites reflects their zeolitic nature and their polyoxometalate (POM), or molecular metal oxide, based constituents. Architecturally they appear to be like zeolites (213 recognized structures), but currently the POMzite library is still small, with only 14 members. POMzite ‘all-inorganic’ frameworks are promising new material able to combine the robustness of inorganic materials with the flexibility of organic frameworks.[2] POMzites are robust porous electrochemically active solids with potential as components in molecular electronics and flex circuits.[3] POMzites are able to uptake small molecules (NH3, CH3COH), and structurally change under different humidities with potential applications as small molecule volatile organic compounds (VOCs) and humidity sensors. In solution, POMzites can uptake 3d transition-metal ions, e.g. Cu(II), small organic molecules and aromatic organic amines, making them attractive materials for heavy metal uptake and wastewater remediation.[4]
Technological revolutions and the discovery of new materials go hand in hand, for instance the discovery of tungsten light-bulb filaments, penicillin, Velcro, Teflon, semiconductors, saccharine, etc. have had a huge impact on society. Some these discoveries are the result of goal-oriented lab work and trial and error research, but others are the result of a combination intuition and serendipity. Easy to find materials were found decades ago, now we need to dig deep in the materials space to find compounds with the properties that we are looking for. Material science databases and computations are key to find next generation of materials, we cannot solely rely on lucky accidents to find new compounds that could transform technology. This perspective presents the recent advances in applying inverse design and high throughput methods for materials discovery. This article is arranged as follows: first overview on POMzite materials, then the current trends in materials discovery and materials, specifically ‘inverse design’, then the proposed advances in the area presenting inverse design in POMzites and finally an outlook.